tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C17H17FN2O4 — CID 46904971

IUPACtert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(-c3ccccc3F)c2C1=O
InChIInChI=1S/C17H17FN2O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-6-4-5-7-11(10)18/h4-7H,8-9H2,1-3H3
InChIKeyATPHPRKKOBWXFY-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 46904971) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID46904971
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Nametert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(-c3ccccc3F)c2C1=O
InChIInChI=1S/C17H17FN2O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-6-4-5-7-11(10)18/h4-7H,8-9H2,1-3H3
InChIKeyATPHPRKKOBWXFY-UHFFFAOYSA-N
XLogP3.41
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 46904971) is tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2onc(-c3ccccc3F)c2C1=O.
What is the InChIKey of tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is ATPHPRKKOBWXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-6-4-5-7-11(10)18/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluorophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 46904971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).